Exploration of newly synthesized transition metal(II) complexes for infectious diseases.

IF 3.2 4区医学 Q3 CHEMISTRY, MEDICINAL

Future medicinal chemistry Pub Date : 2024-09-19 DOI:10.1080/17568919.2024.2389766

Binesh Kumar,Jai Devi,Amit Dubey,Manish Kumar

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引用次数: 0

Abstract

Aim: In the annals of human history, infectious diseases significantly influencing the collective well-being of people worldwide. Consequently, to identify effective agents for infectious ailments, the octahedral Co(II), Ni(II), Cu(II), Zn(II) complexes of 4-(3-methoxyphenyl)pyrimidin-2-amine and 2-methoxy-1-napthaldehyde based ligand were synthesized and well characterized in the current investigation.Results & methodology: The synthesized compounds were evaluated for anti-TB, anti-inflammatory, antibacterial, antifungal activities by microplate Alamar blue, bovine serum albumin, serial dilution assays. The [Zn(L1)2(H2O)2] complex (5) demonstrates robust potency with 0.0040 ± 0.0007 and 0.0038 μmol/ml MIC value in anti-tuberculosis and antimicrobial activities, correspondingly while 06.57 ± 0.03 μM IC50 value in anti-inflammatory investigation.Conclusion: Complex (5) show promising potential as targets for pathogen deformities, supported by rigorous biological and computational investigations including pharmacophore modelling, molecular docking (binding score -121.018 and -59.8662 kcal/mol for 6H53 and 1CX2 proteins, respectively), DFT (Density functional theory), MESP (Molecular Electrostatic Potential) and ADMET (absorption, distribution, metabolism, excretion and toxicity).

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探索新合成的过渡金属（II）配合物在传染性疾病中的应用。

目的：在人类历史上，传染病极大地影响了全世界人民的集体福祉。因此，为了找到治疗传染性疾病的有效药物，本研究合成了 4-(3-甲氧基苯基)嘧啶-2-胺和 2-甲氧基-1-萘甲醛配体的八面体 Co(II)、Ni(II)、Cu(II)、Zn(II)配合物，并对其进行了表征：通过微孔板阿拉玛蓝、牛血清白蛋白和连续稀释法评估了合成化合物的抗结核、抗炎、抗菌和抗真菌活性。[Zn(L1)2(H2O)2]复合物（5）显示出强大的效力，在抗结核和抗菌活性方面的 MIC 值分别为 0.0040 ± 0.0007 和 0.0038 μmol/ml ，而在抗炎研究方面的 IC50 值为 06.57 ± 0.03 μM：通过严格的生物学和计算研究，包括药理模型、分子对接（6H53 和 1CX2 蛋白的结合得分分别为 121.018 和 -59.8662 kcal/mol）、密度泛函理论（DFT）、分子静电位势（MESP）和 ADMET（吸收、分布、代谢、排泄和毒性），复合物 (5) 显示出作为病原体畸形靶标的巨大潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Future medicinal chemistry CHEMISTRY, MEDICINAL-

CiteScore

5.80

自引率

2.40%

发文量

118

审稿时长

4-8 weeks

期刊介绍： Future Medicinal Chemistry offers a forum for the rapid publication of original research and critical reviews of the latest milestones in the field. Strong emphasis is placed on ensuring that the journal stimulates awareness of issues that are anticipated to play an increasingly central role in influencing the future direction of pharmaceutical chemistry. Where relevant, contributions are also actively encouraged on areas as diverse as biotechnology, enzymology, green chemistry, genomics, immunology, materials science, neglected diseases and orphan drugs, pharmacogenomics, proteomics and toxicology.